4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 232828
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: c1(c(n(c(c1)C)c1cc2c(OCCO2)cc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C.Cl
• InChI: InChI=1S/C17H17N3O2S.ClH/c1-10-7-13(14-9-23-17(18)19-14)11(2)20(10)12-3-4-15-16(8-12)22-6-5-21-15;/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19);1H
• InChIKey: WLFKOUREAICPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07286006
• PubChem SID: 164288738
• PubChem CID: 16243148

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.453824
• LogD (pH = 7.4): 2.4675224
• Log P: 2.4677
• Molar Refractivity: 101.2135 cm^3
• Polarizability: 35.992905 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.026

Product Information

• Purity: 95%
• Salt Data: HCl